FMO DATABASE

FMODB ID: MN1JZ

Calculation Name: 2LIS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2LIS

Chain ID: A

ChEMBL ID:

UniProt ID: P04552

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1226636.174647
FMO2-HF: Nuclear repulsion	1171702.803356
FMO2-HF: Total energy	-54933.371291
FMO2-MP2: Total energy	-55092.643034

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:4:HIS)

Summations of interaction energy for fragment #1(A:4:HIS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.548	1.285	0.026	-0.893	-0.966	0.002

Interaction energy analysis for fragmet #1(A:4:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.021

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	6	VAL	0	-0.025	-0.012	3.367	-1.464	0.369	0.026	-0.893	-0.966	0.002
4	A	7	GLU	-1	-0.879	-0.927	5.849	1.492	1.492	0.000	0.000	0.000	0.000
5	A	8	PRO	0	-0.024	-0.007	8.646	-0.188	-0.188	0.000	0.000	0.000	0.000
6	A	9	LYS	1	0.912	0.930	11.810	-0.051	-0.051	0.000	0.000	0.000	0.000
7	A	10	PHE	0	0.042	0.020	14.645	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.034	0.022	18.099	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	12	ASN	0	0.003	0.012	17.679	0.021	0.021	0.000	0.000	0.000	0.000
10	A	13	LYS	1	0.934	0.972	16.628	-0.058	-0.058	0.000	0.000	0.000	0.000
11	A	14	ALA	0	0.071	0.022	18.648	0.006	0.006	0.000	0.000	0.000	0.000
12	A	15	PHE	0	0.031	0.012	21.516	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.783	-0.876	20.356	0.103	0.103	0.000	0.000	0.000	0.000
14	A	17	VAL	0	-0.023	-0.014	21.616	0.003	0.003	0.000	0.000	0.000	0.000
15	A	18	ALA	0	0.002	0.002	24.176	0.001	0.001	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.004	0.002	25.829	0.002	0.002	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.794	0.886	22.358	-0.053	-0.053	0.000	0.000	0.000	0.000
18	A	21	VAL	0	-0.019	-0.007	27.395	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	22	GLN	0	-0.035	-0.018	29.822	0.003	0.003	0.000	0.000	0.000	0.000
20	A	23	ILE	0	-0.006	0.000	30.229	0.001	0.001	0.000	0.000	0.000	0.000
21	A	24	ILE	0	0.027	0.014	29.725	0.000	0.000	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.007	0.008	33.580	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	26	GLY	0	-0.076	-0.037	35.622	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	27	PHE	0	0.034	0.003	35.130	0.001	0.001	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.729	-0.845	36.382	0.006	0.006	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.913	0.956	37.171	0.012	0.012	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.009	0.015	41.643	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	31	LEU	0	0.022	0.018	40.779	0.000	0.000	0.000	0.000	0.000	0.000
29	A	32	VAL	0	-0.010	-0.006	42.548	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	33	LYS	1	0.937	0.963	45.067	0.001	0.001	0.000	0.000	0.000	0.000
31	A	34	TRP	0	0.009	-0.011	46.758	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.010	-0.010	44.477	0.000	0.000	0.000	0.000	0.000	0.000
33	A	36	ARG	1	0.876	0.946	48.588	0.006	0.006	0.000	0.000	0.000	0.000
34	A	37	VAL	0	0.015	0.015	51.087	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	38	HIS	0	0.077	0.041	50.664	0.000	0.000	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.003	-0.001	49.835	0.001	0.001	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.920	0.940	50.657	0.002	0.002	0.000	0.000	0.000	0.000
38	A	41	THR	0	-0.039	-0.011	53.097	0.001	0.001	0.000	0.000	0.000	0.000
39	A	42	LEU	0	0.014	0.023	47.529	0.002	0.002	0.000	0.000	0.000	0.000
40	A	43	SER	0	0.063	0.027	48.184	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	44	THR	0	0.010	-0.020	44.551	0.001	0.001	0.000	0.000	0.000	0.000
42	A	45	VAL	0	0.033	0.009	43.402	0.000	0.000	0.000	0.000	0.000	0.000
43	A	46	GLN	0	0.060	0.033	43.093	0.001	0.001	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.931	0.972	43.892	0.002	0.002	0.000	0.000	0.000	0.000
45	A	48	LYS	1	0.950	0.981	39.500	0.004	0.004	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.053	0.034	39.098	0.003	0.003	0.000	0.000	0.000	0.000
47	A	50	LEU	0	0.011	0.008	39.530	0.004	0.004	0.000	0.000	0.000	0.000
48	A	51	TYR	0	-0.001	0.004	37.249	0.001	0.001	0.000	0.000	0.000	0.000
49	A	52	PHE	0	0.016	0.016	32.771	0.003	0.003	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.010	0.001	35.199	0.006	0.006	0.000	0.000	0.000	0.000
51	A	54	ASN	0	0.007	0.028	36.227	0.008	0.008	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.787	0.870	31.314	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.940	0.971	29.920	-0.086	-0.086	0.000	0.000	0.000	0.000
54	A	57	TYR	0	0.007	0.002	32.830	0.011	0.011	0.000	0.000	0.000	0.000
55	A	58	MET	0	0.015	0.009	28.068	0.003	0.003	0.000	0.000	0.000	0.000
56	A	59	GLN	0	-0.022	-0.008	26.768	0.002	0.002	0.000	0.000	0.000	0.000
57	A	60	THR	0	-0.048	-0.024	29.260	0.010	0.010	0.000	0.000	0.000	0.000
58	A	61	HIS	1	0.906	0.974	31.747	-0.073	-0.073	0.000	0.000	0.000	0.000
59	A	62	TRP	0	0.013	0.015	24.135	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.053	0.019	28.067	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.001	-0.012	29.045	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	65	TYR	0	0.031	0.001	30.704	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	66	MET	0	0.029	0.014	24.937	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.008	0.014	28.936	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	68	TRP	0	-0.028	-0.006	31.287	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.001	-0.022	28.295	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	70	ASN	0	0.032	0.012	26.135	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	71	LYS	1	0.944	0.983	29.673	-0.081	-0.081	0.000	0.000	0.000	0.000
69	A	72	LYS	1	0.935	0.976	33.048	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.024	-0.029	27.356	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.896	-0.948	29.649	0.077	0.077	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.073	-0.030	31.767	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.082	-0.037	30.475	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	77	GLY	0	0.031	0.025	33.655	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	78	ARG	1	0.821	0.888	30.443	0.010	0.010	0.000	0.000	0.000	0.000
76	A	79	THR	0	0.032	0.017	24.544	0.011	0.011	0.000	0.000	0.000	0.000
77	A	80	PRO	0	-0.017	0.017	25.211	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	81	VAL	0	0.044	0.007	25.544	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	82	VAL	0	0.059	0.018	24.790	0.012	0.012	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.023	0.005	26.518	0.009	0.009	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.726	-0.836	29.289	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	85	TYR	0	0.046	0.019	25.427	0.012	0.012	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.034	-0.013	29.165	0.004	0.004	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.917	0.953	31.155	0.017	0.017	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.002	-0.004	30.984	0.004	0.004	0.000	0.000	0.000	0.000
86	A	89	GLY	0	0.041	0.020	31.633	0.006	0.006	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.001	-0.009	32.456	0.002	0.002	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.946	-0.973	35.655	0.024	0.024	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.000	-0.012	32.613	0.002	0.002	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.017	0.005	35.834	0.002	0.002	0.000	0.000	0.000	0.000
91	A	94	ARG	1	0.911	0.967	37.002	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	95	ARG	1	0.871	0.926	39.885	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	96	ILE	0	-0.054	-0.009	37.628	0.003	0.003	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.851	-0.913	40.900	0.020	0.020	0.000	0.000	0.000	0.000
95	A	98	MET	0	-0.027	-0.027	38.887	0.003	0.003	0.000	0.000	0.000	0.000
96	A	99	ALA	0	0.013	0.003	42.930	0.001	0.001	0.000	0.000	0.000	0.000
97	A	100	TYR	0	0.053	0.044	46.395	0.001	0.001	0.000	0.000	0.000	0.000
98	A	101	PHE	0	-0.001	-0.007	40.076	0.002	0.002	0.000	0.000	0.000	0.000
99	A	102	TYR	0	-0.038	-0.069	40.507	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	103	ASP	-1	-0.801	-0.876	46.195	0.020	0.020	0.000	0.000	0.000	0.000
101	A	104	PHE	0	-0.007	0.004	46.239	0.000	0.000	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.030	-0.022	42.922	0.000	0.000	0.000	0.000	0.000	0.000
103	A	106	LYS	1	0.906	0.958	47.524	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.918	-0.959	50.230	0.022	0.022	0.000	0.000	0.000	0.000
105	A	108	LYS	1	0.889	0.941	50.645	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	109	ASN	0	-0.043	-0.009	51.070	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	MET	0	0.017	0.009	46.133	0.002	0.002	0.000	0.000	0.000	0.000
108	A	111	ILE	0	-0.061	-0.021	44.168	0.002	0.002	0.000	0.000	0.000	0.000
109	A	112	PRO	0	-0.022	-0.012	40.538	0.000	0.000	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.984	0.984	42.919	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	114	TYR	0	-0.037	-0.046	37.348	0.005	0.005	0.000	0.000	0.000	0.000
112	A	115	LEU	0	0.042	0.012	37.100	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	116	PRO	0	0.078	0.024	34.495	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	117	TYR	0	0.060	0.016	31.194	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	118	MET	0	-0.046	0.010	31.777	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.833	-0.892	33.889	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	120	GLU	-1	-0.954	-0.977	26.764	0.060	0.060	0.000	0.000	0.000	0.000
118	A	121	ILE	0	-0.024	-0.028	28.813	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	122	ASN	0	-0.059	-0.065	30.362	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	123	ARG	1	0.894	0.964	31.356	0.009	0.009	0.000	0.000	0.000	0.000
121	A	124	MET	0	-0.012	0.038	25.419	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	125	ARG	1	0.903	0.932	22.122	0.068	0.068	0.000	0.000	0.000	0.000
123	A	126	PRO	0	0.052	0.011	26.824	0.010	0.010	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.019	-0.015	23.681	0.012	0.012	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.827	-0.905	21.943	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	129	VAL	0	-0.005	0.013	23.338	0.019	0.019	0.000	0.000	0.000	0.000
127	A	130	PRO	0	0.007	0.008	22.177	0.002	0.002	0.000	0.000	0.000	0.000
128	A	131	VAL	0	0.018	0.015	22.398	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.953	0.965	21.776	-0.268	-0.268	0.000	0.000	0.000	0.000
130	A	133	TYR	0	-0.002	-0.018	19.993	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	134	MET	0	0.049	0.029	22.989	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:HIS)